Theory of ionic hydration: insights from molecular dynamics simulations and experiment

Article Abstract:

Research is presented identifying the effective Born radius R(sub eff) as the mean of R(sub ion) and R(sub gmax). Establishment of an empirical relationship between R(sub gmax)and R(sub ion) using new solvation free energy formula to derive unknown R(sub gmax) for a number of ions whose free energy data are available is described, together with new expressions for the solvation entropies and enthalpies.

Ionic solutions

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Quantum and classical molecular dynamics simulations of hydrophobic hydration structure around small solutes

Article Abstract:

A combination of classical and first principles molecular dynamics simulations of hydrophobic hydration structure is presented. Results show that water molecules surrounding two small hydrophobic solutes are oriented in a similar fashion.

Science & research, Analysis, Solution (Chemistry), Solutions (Chemistry), Hydrophobic effect

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